1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H25F5N8O2 — CID 88574032

IUPAC1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C25H25F5N8O2/c1-15(22(39)37-6-5-24(26,27)14-37)32-10-18(9-31)17-8-21-33-12-20(38(21)35-11-17)16-3-2-4-19(7-16)36-23(40)34-13-25(28,29)30/h2-4,7-12,15H,5-6,13-14,31H2,1H3,(H2,34,36,40)/b18-9+,32-10+
InChIKeyMAQJTQGIKPZYON-ASPHDALNSA-N
MW564.52 g/mol
LogP3.71
Rot. Bonds7

About 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574032) has the molecular formula C25H25F5N8O2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID88574032
Molecular FormulaC25H25F5N8O2
Molecular Weight564.52 g/mol
Exact Mass564.20
IUPAC Name1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C25H25F5N8O2/c1-15(22(39)37-6-5-24(26,27)14-37)32-10-18(9-31)17-8-21-33-12-20(38(21)35-11-17)16-3-2-4-19(7-16)36-23(40)34-13-25(28,29)30/h2-4,7-12,15H,5-6,13-14,31H2,1H3,(H2,34,36,40)/b18-9+,32-10+
InChIKeyMAQJTQGIKPZYON-ASPHDALNSA-N
XLogP3.71
TPSA130.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574032) is 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MAQJTQGIKPZYON-ASPHDALNSA-N. The full InChI is InChI=1S/C25H25F5N8O2/c1-15(22(39)37-6-5-24(26,27)14-37)32-10-18(9-31)17-8-21-33-12-20(38(21)35-11-17)16-3-2-4-19(7-16)36-23(40)34-13-25(28,29)30/h2-4,7-12,15H,5-6,13-14,31H2,1H3,(H2,34,36,40)/b18-9+,32-10+.
What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 564.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(Z)-1-amino-3-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 88574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).